Abstract
Kinases regulate cell growth, movement, and death. Deregulated kinase activity is a frequent cause of disease. The therapeutic potential of kinase inhibitors has led to large amounts of published structure activity relationship (SAR) data. Bioactivity databases such as the Kinase Knowledgebase (KKB), WOMBAT, GOSTAR, and ChEMBL provide researchers with quantitative data characterizing the activity of compounds across many biological assays. The KKB, for example, contains over 1.8M kinase structure-activity data points reported in peer-reviewed journals and patents. In the spirit of fostering methods development and validation worldwide, we have extracted and have made available from the KKB 258K structure activity data points and 76K associated unique chemical structures across eight kinase targets. These data are freely available for download within this data note.
Highlights
Since their discovery in 1975 by Cohen et al.1, kinases are one of the most established drug target families, second only toG-protein-coupled receptors (GPCRs)
The ATP binding region of the catalytic domain is highly conserved among protein kinases, which has important consequences for drug development
(e) Virtual screening: high-quality, well-curated, standardized and annotated datasets are required to build predictive models for virtual screening as we have shown previously for the Kinase Knowledgebase (KKB) data33
Summary
Grant information: The work of SCS was supported by grant U54CA189205 The IDG-KMC is a component of the Illuminating the Druggable Genome (IDG) project and NIH. Common Fund project, awarded by the NCI. License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. In this version, the figures have undergone minor cosmetic changes
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